3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal

C13H22O — CID 87388492

IUPAC3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal
SMILESCC(C)=CCC1(CC(C)CC=O)CC1
InChIInChI=1S/C13H22O/c1-11(2)4-6-13(7-8-13)10-12(3)5-9-14/h4,9,12H,5-8,10H2,1-3H3
InChIKeyKXVQTQVLIBIRAA-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.74
Rot. Bonds6

About 3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal

3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal (PubChem CID 87388492) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal.

Molecular Properties

Compound Name3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal
PubChem CID87388492
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal
SMILESCC(C)=CCC1(CC(C)CC=O)CC1
InChIInChI=1S/C13H22O/c1-11(2)4-6-13(7-8-13)10-12(3)5-9-14/h4,9,12H,5-8,10H2,1-3H3
InChIKeyKXVQTQVLIBIRAA-UHFFFAOYSA-N
XLogP3.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal?
The IUPAC name of 3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal (CID 87388492) is 3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal.
What is the SMILES notation for 3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal?
The canonical SMILES for 3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal is CC(C)=CCC1(CC(C)CC=O)CC1.
What is the InChIKey of 3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal?
The InChIKey is KXVQTQVLIBIRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-11(2)4-6-13(7-8-13)10-12(3)5-9-14/h4,9,12H,5-8,10H2,1-3H3.
What are the key properties of 3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal?
3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal has a molecular weight of 194.32 g/mol, XLogP of 3.74, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[1-(3-methylbut-2-enyl)cyclopropyl]butanal is sourced from PubChem (CID 87388492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).